芘基和吡嗪并喹喔啉石墨二炔/石墨炔纳米片的超高载流子迁移率、狄拉克锥和高拉伸性
Ultrahigh carrier mobility, Dirac cone and high stretchability in pyrenyl and pyrazinoquinoxaline graphdiyne/graphyne nanosheets confirmed by first-principles
摘要：
石墨二炔纳米材料是一种低密度、高孔隙度的碳基二维材料，在电子和能量存储/转换系统中具有突出的应用前景。在两项最新的科学进展中，大面积芘基石墨二炔（Pyr-GDY）和吡嗪并喹喔啉石墨二炔（PQ-GDY）纳米片已经成功制备。作为第一个理论研究，本文中，我们进行第一性原理模拟，探索的稳定性和电子，光学和机械性能的Pyr-GDY，N-Pyr-GDY，PQ-GDY和N-Pyr-GYN单分子膜。我们特别研究了PQ-石墨炔（PQ-GYN）和Pyr-graphyne（Pyr-GYN）单分子膜的固有特性。所获得的结果证实了理想的动态和热稳定性和高的机械强度，这些新的纳米片，由于其强大的共价网络。我们发现，基于Pyr-based晶格可以显示出高的拉伸性。光学结果的分析也证实了Pyr-和PQ-GDY/GYN纳米片在近红外、可见光和紫外光范围内吸附的适用性。值得注意的是，PQ-GDY被发现表现出扭曲的狄拉克锥和高度各向异性的费米速度。第一性原理的结果显示，沿着所考虑的纳米多孔纳米膜，特别是PQ-GYN单层的载流子迁移率预测优于磷烯和二硫化钼。所获得的结果介绍芘基和吡嗪并喹喔啉graphyne/graphyne作为有前途的候选人，设计新型的纳米电子学和能量存储/转换系统。
英文摘要：
Graphdiyne nanomaterials are low density and highly porous carbon-based two-dimensional (2D) materials, with outstanding application prospects for electronic and energy storage/conversion systems. In two latest scientific advances, large-area pyrenyl graphdiyne (Pyr-GDY) and pyrazinoquinoxaline graphdiyne (PQ-GDY) nanosheets have been successfully fabricated. As the first theoretical study, herein we conduct first-principles simulations to explore the stability and electronic, optical and mechanical properties of Pyr-GDY, N-Pyr-GDY, PQ-GDY and N-Pyr-GYN monolayers. We particularly examine the intrinsic properties of PQ-graphyne (PQ-GYN) and Pyr-graphyne (Pyr-GYN) monolayers. Acquired results confirm desirable dynamical and thermal stability and high mechanical strength of these novel nanosheets, owing to their strong covalent networks. We show that Pyr-based lattices can show high stretchability. Analysis of optical results also confirm the suitability of Pyr- and PQ-GDY/GYN nanosheets to adsorb in the near-IR, visible, and UV range of light. Notably, PQ-GDY is found to exhibit distorted Dirac cone and highly anisotropic fermi velocities. First-principles results reveal ultrahigh carrier mobilities along the considered nanoporous nanomembranes, particularly PQ-GYN monolayer is predicted to outperform phosphorene and MoS2. Acquired results introduce pyrenyl and pyrazinoquinoxaline graphyne/graphyne as promising candidates to design novel nanoelectronics and energy storage/conversion systems.
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